N-(4-methylsulfanylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C24H26F3N5S — CID 58972693

About N-(4-methylsulfanylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-(4-methylsulfanylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972693) has the molecular formula C24H26F3N5S and a molecular weight of 473.57 g/mol. Its IUPAC name is N-(4-methylsulfanylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

• Compound Name: N-(4-methylsulfanylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• PubChem CID: 58972693
• Molecular Formula: C24H26F3N5S
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.19
• IUPAC Name: N-(4-methylsulfanylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• SMILES: CSc1ccc(Nc2nc(C(C)C)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
• InChI: InChI=1S/C24H26F3N5S/c1-15(2)21-30-20-11-14-32(23-19(24(25,26)27)5-4-12-28-23)13-10-18(20)22(31-21)29-16-6-8-17(33-3)9-7-16/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,29,30,31)
• InChIKey: WVVYXMJDFDYYKA-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 53.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

The IUPAC name of N-(4-methylsulfanylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972693) is N-(4-methylsulfanylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

What is the SMILES notation for N-(4-methylsulfanylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

The canonical SMILES for N-(4-methylsulfanylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CSc1ccc(Nc2nc(C(C)C)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1.

What is the InChIKey of N-(4-methylsulfanylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

The InChIKey is WVVYXMJDFDYYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5S/c1-15(2)21-30-20-11-14-32(23-19(24(25,26)27)5-4-12-28-23)13-10-18(20)22(31-21)29-16-6-8-17(33-3)9-7-16/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,29,30,31).

What are the key properties of N-(4-methylsulfanylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

N-(4-methylsulfanylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 473.57 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylsulfanylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 58972693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).